3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide

C22H24N4O5S — CID 125433013

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C22H24N4O5S/c27-20(12-11-19-22(29)24-18-6-2-1-5-17(18)21(28)25-19)23-15-7-9-16(10-8-15)26-13-3-4-14-32(26,30)31/h1-2,5-10,19H,3-4,11-14H2,(H,23,27)(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyGRUXXYRXRZDQCR-IBGZPJMESA-N
MW456.52 g/mol
LogP2.09
Rot. Bonds5

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide (PubChem CID 125433013) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
PubChem CID125433013
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C22H24N4O5S/c27-20(12-11-19-22(29)24-18-6-2-1-5-17(18)21(28)25-19)23-15-7-9-16(10-8-15)26-13-3-4-14-32(26,30)31/h1-2,5-10,19H,3-4,11-14H2,(H,23,27)(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyGRUXXYRXRZDQCR-IBGZPJMESA-N
XLogP2.09
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 98207362
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
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N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide
CID 126417769
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-5-yl)propanamide
CID 90489222
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CID 51697219
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CID 75465756
2-(1,3-dioxoisoindol-2-yl)-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetamide
CID 7584600
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylpropanamide
CID 7424224
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide
CID 91640054
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]butanamide
CID 7424208
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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide (CID 125433013) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide is O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
The InChIKey is GRUXXYRXRZDQCR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O5S/c27-20(12-11-19-22(29)24-18-6-2-1-5-17(18)21(28)25-19)23-15-7-9-16(10-8-15)26-13-3-4-14-32(26,30)31/h1-2,5-10,19H,3-4,11-14H2,(H,23,27)(H,24,29)(H,25,28)/t19-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide has a molecular weight of 456.52 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide is sourced from PubChem (CID 125433013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).